3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene

C30H36F2 — CID 139863522

IUPAC3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene
SMILESC=CCCC1(CCc2ccc(C3CCC(CC)CC3)cc2)C=c2ccccc2=C(F)C1F
InChIInChI=1S/C30H36F2/c1-3-5-19-30(21-26-8-6-7-9-27(26)28(31)29(30)32)20-18-23-12-16-25(17-13-23)24-14-10-22(4-2)11-15-24/h3,6-9,12-13,16-17,21-22,24,29H,1,4-5,10-11,14-15,18-20H2,2H3
InChIKeyGWLRMIYJBDCDHC-UHFFFAOYSA-N
MW434.61 g/mol
LogP7.17
Rot. Bonds8

About 3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene

3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene (PubChem CID 139863522) has the molecular formula C30H36F2 and a molecular weight of 434.61 g/mol. Its IUPAC name is 3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene.

Molecular Properties

Compound Name3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene
PubChem CID139863522
Molecular FormulaC30H36F2
Molecular Weight434.61 g/mol
Exact Mass434.28
IUPAC Name3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene
SMILESC=CCCC1(CCc2ccc(C3CCC(CC)CC3)cc2)C=c2ccccc2=C(F)C1F
InChIInChI=1S/C30H36F2/c1-3-5-19-30(21-26-8-6-7-9-27(26)28(31)29(30)32)20-18-23-12-16-25(17-13-23)24-14-10-22(4-2)11-15-24/h3,6-9,12-13,16-17,21-22,24,29H,1,4-5,10-11,14-15,18-20H2,2H3
InChIKeyGWLRMIYJBDCDHC-UHFFFAOYSA-N
XLogP7.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene
CID 139862654
3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene
CID 139861316
3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene
CID 139861992
3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene
CID 139861711
1-ethenyl-4-[4-(4-ethylcyclohexyl)phenyl]benzene;propane
CID 145009719
1-(4-ethylcyclohexyl)-4-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]ethyl]benzene
CID 54218031
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
4-(4-but-3-enylphenyl)-1-(4-ethylcyclohexyl)-2-fluorobenzene
CID 139749384
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
2-ethyl-6-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139861214
1-(4,4-difluorobut-3-enyl)-4-(4-ethylcyclohexyl)benzene;1-(4,4-difluorobut-3-enyl)-4-(4-propylcyclohexyl)benzene
CID 163696676
2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
CID 139862382

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene?
The IUPAC name of 3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene (CID 139863522) is 3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene.
What is the SMILES notation for 3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene?
The canonical SMILES for 3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene is C=CCCC1(CCc2ccc(C3CCC(CC)CC3)cc2)C=c2ccccc2=C(F)C1F.
What is the InChIKey of 3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene?
The InChIKey is GWLRMIYJBDCDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2/c1-3-5-19-30(21-26-8-6-7-9-27(26)28(31)29(30)32)20-18-23-12-16-25(17-13-23)24-14-10-22(4-2)11-15-24/h3,6-9,12-13,16-17,21-22,24,29H,1,4-5,10-11,14-15,18-20H2,2H3.
What are the key properties of 3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene?
3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene has a molecular weight of 434.61 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene is sourced from PubChem (CID 139863522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).